Can PIM Accelerate Molecular Dynamics?
Molecular Dynamics (MD) is a core simulation method in drug design and biomolecular research. MD involves heavy memory traffic, but on a single GPU only about 10–25% of total runtime is genuinely memory-bound and PIM-suitable; even a 10× speedup on that slice yields only 1.1–1.3× overall. So PIM isn't the best fit for the single-GPU timestep loop—but for trajectory analysis, neighbour-list preprocessing, and ensemble workflows, where data movement dominates, PIM and in-storage processing remain promising.
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Arch4Chem Molecular Dynamics Blog